4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid

C17H18FN3O3 — CID 170925127

IUPAC4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1=CC(N2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-10(8-15(13)20-3-1-19-2-4-20)14(21-5-6-21)9-12(16(11)22)17(23)24/h7-9,14,19H,1-6H2,(H,23,24)
InChIKeyPEBDRHXSVSKGEA-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.80
Rot. Bonds3

About 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid

4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid (PubChem CID 170925127) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid
PubChem CID170925127
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1=CC(N2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-10(8-15(13)20-3-1-19-2-4-20)14(21-5-6-21)9-12(16(11)22)17(23)24/h7-9,14,19H,1-6H2,(H,23,24)
InChIKeyPEBDRHXSVSKGEA-UHFFFAOYSA-N
XLogP0.80
TPSA72.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid
CID 59819453
6-fluoro-2,4-dioxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 71440472
6-fluoro-1-(4-fluorophenyl)-3,4-dioxo-7-piperazin-1-yl-2H-quinoline-2-carboxylic acid
CID 171127167
6-fluoro-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
CID 130380939
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
6-fluoro-2-methyl-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 10380367
1-(2,5-difluorophenyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421167
6-fluoro-1-(fluoromethyl)-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10713991
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 54471087
N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639

Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid?
The IUPAC name of 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid (CID 170925127) is 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid is O=C(O)C1=CC(N2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O.
What is the InChIKey of 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid?
The InChIKey is PEBDRHXSVSKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-13-7-11-10(8-15(13)20-3-1-19-2-4-20)14(21-5-6-21)9-12(16(11)22)17(23)24/h7-9,14,19H,1-6H2,(H,23,24).
What are the key properties of 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid?
4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 170925127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).